Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

Abstract

The FT-IR and FT-Raman spectra of N-benzylaniline[NBZA]  have been analysed in the region 4000-450cm^-1 and 4000-50cm^-1respectively. The geometrical structure, harmonic vibrational  frequency, infrared intensity, Raman activities and bonding features of the title compound were carried out by DFT method with B3LYP/6-311++G(d, p) basis set. The complete vibrational frequency assignments were made by normal co-ordinate analysis following the scaled quantum mechanical force field methodology (SQM). The charge transfer and hyperconjugative interactions have been analysed using natural bond orbital (NBO) and HOMO-LUMO analysis. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). The thermodynamic properties of the title compound at the different temperatures have been calculated. The mulliken charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations and the results are interpreted. The UV absorption spectrum of the title compound has been described at the experimental level.